ethyl (2E)-2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

• ChemBase ID: 39777
• Molecular Formular: C13H10F3NO2
• Molecular Mass: 269.2192096
• Monoisotopic Mass: 269.06636323
• SMILES: c1c(ccc(c1)/C=C(/C(=O)OCC)\C#N)C(F)(F)F
• Canonical SMILES: CCOC(=O)/C(=C/c1ccc(cc1)C(F)(F)F)/C#N
• InChI: InChI=1S/C13H10F3NO2/c1-2-19-12(18)10(8-17)7-9-3-5-11(6-4-9)13(14,15)16/h3-7H,2H2,1H3/b10-7+
• InChIKey: LTVGCUOWZGIJQG-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
• Synonyms: Ethyl 2-cyano-3-[4-(trifluoromethyl)phenyl]-acrylate; ethyl 2-cyano-3-[4-(trifluoromethyl)phenyl]acrylate

Database IDs

• CAS Number: 149550-21-0
• MDL Number: MFCD00176452
• PubChem SID: 161003084
• PubChem CID: 5702441

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5618286
• LogD (pH = 7.4): 3.5618286
• Log P: 3.5618286
• Molar Refractivity: 63.6049 cm^3
• Polarizability: 22.989801 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%